Details of the Drug

General Information of Drug (ID: DMM45AC)

• Drug Name: PMID25980951-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 558.7
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C27H38N6O5S
  IUPAC Name: (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-8-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2S(=O)(=O)C)C(=O)NC3=CC=CC4=C3N=CC=C4)C(C)(C)C)NC
  InChI: InChI=1S/C27H38N6O5S/c1-16(28-5)24(34)31-23(27(2,3)4)26(36)32-14-12-20-22(32)18(15-33(20)39(6,37)38)25(35)30-19-11-7-9-17-10-8-13-29-21(17)19/h7-11,13,16,18,20,22-23,28H,12,14-15H2,1-6H3,(H,30,35)(H,31,34)/t16-,18-,20+,22+,23+/m0/s1
  InChIKey: VDNCJSPAMUEWDC-VBEIARHESA-N
• Cross-matching ID:
  PubChem CID: 67478013
  TTD ID: D0CV9K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cellular inhibitor of apoptosis 1 (BIRC2)	TTQ5LRD	BIRC2_HUMAN	Antagonist	[1]
X-linked inhibitor of apoptosis protein (XIAP)	TTR7B60	XIAP_HUMAN	Antagonist	[1]

References

• [1] Small molecule inhibitor of apoptosis proteins antagonists: a patent review.Expert Opin Ther Pat. 2015 Jul;25(7):755-74.